Soyasapogenol b 24-o-b-d-glucoside (C36H60O8)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C

InChI

InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(38)34(5,19-43-30-29(42)28(41)27(40)22(18-37)44-30)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3

InChIKey

YTOCWWQIMKHRPX-UHFFFAOYSA-N

Compound name

2-[(3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	621.436106	249.2
[M+Na]+	643.418048	252.0
[M-H]-	619.421554	247.6
[M+NH4]+	638.462653	261.3
[M+K]+	659.391988	249.8
[M+H-H2O]+	603.426090	240.3
[M+HCOO]-	665.427031	235.9
[M+CH3COO]-	679.442681	260.8
[M+Na-2H]-	641.403496	246.8
[M]+	620.42828142	243.0
[M]-	620.42937858	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.436106

249.2

[M+Na]+

643.418048

252.0

[M-H]-

619.421554

247.6

[M+NH4]+

638.462653

261.3

[M+K]+

659.391988

249.8

[M+H-H2O]+

603.426090

240.3

[M+HCOO]-

665.427031

235.9

[M+CH3COO]-

679.442681

260.8

[M+Na-2H]-

641.403496

246.8

[M]+

620.42828142

243.0

[M]-

620.42937858

243.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Soyasapogenol b 24-o-b-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe